5-[[1-(4-methoxyphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

C28H21N3O4 — CID 90666824

IUPAC5-[[1-(4-methoxyphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(-n2c(-c3ccccc3)cc(C=C3C(=O)NC(=O)NC3=O)c2-c2ccccc2)cc1
InChIInChI=1S/C28H21N3O4/c1-35-22-14-12-21(13-15-22)31-24(18-8-4-2-5-9-18)17-20(25(31)19-10-6-3-7-11-19)16-23-26(32)29-28(34)30-27(23)33/h2-17H,1H3,(H2,29,30,32,33,34)
InChIKeyIKIAAOILSOOQDQ-UHFFFAOYSA-N
MW463.49 g/mol
LogP4.57
Rot. Bonds5

About 5-[[1-(4-methoxyphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

5-[[1-(4-methoxyphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 90666824) has the molecular formula C28H21N3O4 and a molecular weight of 463.49 g/mol. Its IUPAC name is 5-[[1-(4-methoxyphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[1-(4-methoxyphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID90666824
Molecular FormulaC28H21N3O4
Molecular Weight463.49 g/mol
Exact Mass463.15
IUPAC Name5-[[1-(4-methoxyphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(-n2c(-c3ccccc3)cc(C=C3C(=O)NC(=O)NC3=O)c2-c2ccccc2)cc1
InChIInChI=1S/C28H21N3O4/c1-35-22-14-12-21(13-15-22)31-24(18-8-4-2-5-9-18)17-20(25(31)19-10-6-3-7-11-19)16-23-26(32)29-28(34)30-27(23)33/h2-17H,1H3,(H2,29,30,32,33,34)
InChIKeyIKIAAOILSOOQDQ-UHFFFAOYSA-N
XLogP4.57
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-methoxyphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[1-(4-methoxyphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 90666824) is 5-[[1-(4-methoxyphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[1-(4-methoxyphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[1-(4-methoxyphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is COc1ccc(-n2c(-c3ccccc3)cc(C=C3C(=O)NC(=O)NC3=O)c2-c2ccccc2)cc1.
What is the InChIKey of 5-[[1-(4-methoxyphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is IKIAAOILSOOQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O4/c1-35-22-14-12-21(13-15-22)31-24(18-8-4-2-5-9-18)17-20(25(31)19-10-6-3-7-11-19)16-23-26(32)29-28(34)30-27(23)33/h2-17H,1H3,(H2,29,30,32,33,34).
What are the key properties of 5-[[1-(4-methoxyphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[1-(4-methoxyphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 463.49 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-methoxyphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 90666824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).